3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 501982
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H22N6O2/c1-18-16-13-3-2-4-14(13)19-17(20-16)22-7-8-23-12(10-22)9-11(21-23)5-6-15(24)25/h9H,2-8,10H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: TYYLRPHRJQVFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6732209
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5118601
• LogD (pH = 7.4): -0.8866205
• Log P: -0.49858057
• 摩尔折射率: 106.9709 cm^3
• 极化性: 34.508198 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5